methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate

C17H23N3O4 — CID 108876214

IUPACmethyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC2CC(=O)N(C(C)(C)C)C2)cc1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)20-10-13(9-14(20)21)19-16(23)18-12-7-5-11(6-8-12)15(22)24-4/h5-8,13H,9-10H2,1-4H3,(H2,18,19,23)
InChIKeyZQYPFPCHLACCGO-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.99
Rot. Bonds3

About methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate

methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate (PubChem CID 108876214) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate
PubChem CID108876214
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namemethyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)NC2CC(=O)N(C(C)(C)C)C2)cc1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)20-10-13(9-14(20)21)19-16(23)18-12-7-5-11(6-8-12)15(22)24-4/h5-8,13H,9-10H2,1-4H3,(H2,18,19,23)
InChIKeyZQYPFPCHLACCGO-UHFFFAOYSA-N
XLogP1.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dimethoxyphenyl)urea
CID 108876008
4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzenesulfonic acid
CID 108876019
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3,4-dichlorophenyl)urea
CID 108876025
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-(3-methoxyphenyl)urea
CID 108876138
methyl 4-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 43969881
methyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7545296
1-(4-amino-3-chlorophenyl)-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)urea
CID 108876118
methyl 4-[(4-tert-butylcyclohexyl)carbamoylamino]benzoate
CID 17217886
methyl 4-[(4-methylcyclohexyl)carbamoylamino]benzoate
CID 17217884
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-cyclohexylurea
CID 110749319
ethyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 6471772
1-(2-amino-5-methylphenyl)-3-(1-tert-butyl-5-oxopyrrolidin-3-yl)urea
CID 108876310

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate (CID 108876214) is methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)NC2CC(=O)N(C(C)(C)C)C2)cc1.
What is the InChIKey of methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate?
The InChIKey is ZQYPFPCHLACCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)20-10-13(9-14(20)21)19-16(23)18-12-7-5-11(6-8-12)15(22)24-4/h5-8,13H,9-10H2,1-4H3,(H2,18,19,23).
What are the key properties of methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate?
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate has a molecular weight of 333.39 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]benzoate is sourced from PubChem (CID 108876214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).